3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate

C35H32O5 — CID 138543173

IUPAC3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC(=O)CCc1cccc2ccccc12.O=C(O)CCc1ccc2ccccc2c1
InChIInChI=1S/C22H20O3.C13H12O2/c23-21(15-13-17-7-2-1-3-8-17)25-22(24)16-14-19-11-6-10-18-9-4-5-12-20(18)19;14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-12H,13-16H2;1-5,7,9H,6,8H2,(H,14,15)
InChIKeyUKPQERAKCZYRHF-UHFFFAOYSA-N
MW532.64 g/mol
LogP7.33
Rot. Bonds9

About 3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate

3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate (PubChem CID 138543173) has the molecular formula C35H32O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate.

Molecular Properties

Compound Name3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate
PubChem CID138543173
Molecular FormulaC35H32O5
Molecular Weight532.64 g/mol
Exact Mass532.22
IUPAC Name3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate
SMILESO=C(CCc1ccccc1)OC(=O)CCc1cccc2ccccc12.O=C(O)CCc1ccc2ccccc2c1
InChIInChI=1S/C22H20O3.C13H12O2/c23-21(15-13-17-7-2-1-3-8-17)25-22(24)16-14-19-11-6-10-18-9-4-5-12-20(18)19;14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-12H,13-16H2;1-5,7,9H,6,8H2,(H,14,15)
InChIKeyUKPQERAKCZYRHF-UHFFFAOYSA-N
XLogP7.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-naphthalen-1-ylbutanoyl 4-phenylbutanoate
CID 138543453
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
2-naphthalen-1-ylethanol;2-naphthalen-2-ylethanol
CID 22072995
10-naphthalen-2-yldecanoic acid
CID 21478009
[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
CID 3700109
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
propanoyl 3-phenylpropanoate
CID 19437711
methanol;3-[4-[2-[methyl(naphthalen-1-ylmethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
CID 142868295
lanthanum;3-phenylpropanoic acid
CID 174887955
3-(2-naphthalen-2-ylethylamino)propanoic acid
CID 115218333
3-(6-ethylnaphthalen-2-yl)propanoic acid
CID 144687708
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate?
The IUPAC name of 3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate (CID 138543173) is 3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate.
What is the SMILES notation for 3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate?
The canonical SMILES for 3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate is O=C(CCc1ccccc1)OC(=O)CCc1cccc2ccccc12.O=C(O)CCc1ccc2ccccc2c1.
What is the InChIKey of 3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate?
The InChIKey is UKPQERAKCZYRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3.C13H12O2/c23-21(15-13-17-7-2-1-3-8-17)25-22(24)16-14-19-11-6-10-18-9-4-5-12-20(18)19;14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-12H,13-16H2;1-5,7,9H,6,8H2,(H,14,15).
What are the key properties of 3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate?
3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate has a molecular weight of 532.64 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-ylpropanoic acid;3-naphthalen-1-ylpropanoyl 3-phenylpropanoate is sourced from PubChem (CID 138543173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).